Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:51:07 UTC |
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Update Date | 2022-03-07 02:55:01 UTC |
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HMDB ID | HMDB0036685 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one |
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Description | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one has been detected, but not quantified in, fruits and quinces (Cydonia oblonga). This could make 2,2,6,7-tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one. |
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Structure | CC1C(=O)C=C2C1(C)C=CCC2(C)C InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3 |
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Synonyms | Value | Source |
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1,4,5,7a-tetrahydro-1,4,4,7a-Tetramethyl-2H-inden-2-one, 9ci | HMDB | 2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4-dien | HMDB |
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Chemical Formula | C13H18O |
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Average Molecular Weight | 190.2814 |
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Monoisotopic Molecular Weight | 190.135765198 |
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IUPAC Name | 1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-one |
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Traditional Name | 1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one |
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CAS Registry Number | 99901-22-1 |
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SMILES | CC1C(=O)C=C2C1(C)C=CCC2(C)C |
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InChI Identifier | InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3 |
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InChI Key | KTDAEZJBJUWAPC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one | CC1C(=O)C=C2C1(C)C=CCC2(C)C | 2144.2 | Standard polar | 33892256 | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one | CC1C(=O)C=C2C1(C)C=CCC2(C)C | 1424.1 | Standard non polar | 33892256 | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one | CC1C(=O)C=C2C1(C)C=CCC2(C)C | 1445.2 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C=C2C(C)(C)CC=CC21C | 1594.6 | Semi standard non polar | 33892256 | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C=C2C(C)(C)CC=CC21C | 1470.1 | Standard non polar | 33892256 | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(C)(C)CC=CC21C | 1833.2 | Semi standard non polar | 33892256 | 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(C)(C)CC=CC21C | 1705.6 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-01xt-0900000000-17bffd7ca21b1bafdda6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 10V, Positive-QTOF | splash10-0006-0900000000-7c91cd61932b551050e4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 20V, Positive-QTOF | splash10-006x-1900000000-e682e1dcb4c52a3953c8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 40V, Positive-QTOF | splash10-0udi-9300000000-d955792af640da5f4ce7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 10V, Negative-QTOF | splash10-000i-0900000000-ded3eaef6af29c6c9a89 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 20V, Negative-QTOF | splash10-000i-0900000000-f0eab8ae2324b1cdb066 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 40V, Negative-QTOF | splash10-05gi-1900000000-478cafdbf7cbb08df9f8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 10V, Positive-QTOF | splash10-0006-0900000000-a14e2e875b7c0d46796e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 20V, Positive-QTOF | splash10-052o-5900000000-da70c4dd7160a5985917 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 40V, Positive-QTOF | splash10-0553-9800000000-b93e4ba8d0d2e13aade8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 10V, Negative-QTOF | splash10-000i-0900000000-e256e4b34c2e1cd9831e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 20V, Negative-QTOF | splash10-000i-0900000000-9fd65e76a42a9e2520f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one 40V, Negative-QTOF | splash10-000i-0900000000-caa664de02c7eba8df2d | 2021-09-24 | Wishart Lab | View Spectrum |
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